Molecule card · MolClass #37410
17508471
17508471: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 17508471Mitochondrial Fusion · compound_name
- MolClass ID
- 37410
- InChIKey
- TXOZXPJYMVFYOB-UHFFFAOYSA-N
- Canonical SMILES
- CC3=C(NC(=O)Cn1nc(c(c1(C))Br)[N+](=O)[O-])C(=O)N(c2ccccc2)N3(C)
- Standard InChI
- InChI=1S/C17H17BrN6O4/c1-10-14(18)16(24(27)28)20-22(10)9-13(25)19-15-11(2)21(3)23(17(15)26)12-7-5-4-6-8-12/h4-8H,9H2,1-3H3,(H,19,25)
- Stored Murcko scaffold
- n1cccn1C[CH]NC2=CNN([CH]2)c3ccccc3
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 449.259 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.594
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Mitochondrial Fusion
Dataset #19 · 17508471